cinmethylin_CONF87_octanol

Title:	cinmethylin_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375183
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF87_octanol
O	1.945731	0.055739	-0.956087
O	-0.757202	1.043078	-0.194118
C	2.613543	0.895068	-0.013731
C	1.061620	-0.614506	-0.060436
C	0.311597	0.565252	0.596703
C	1.435003	1.620212	0.663949
C	3.162551	-0.134224	0.991413
C	2.031177	-1.177135	1.000023
C	3.657773	1.762124	-0.701303
C	0.234944	-1.649404	-0.776672
C	3.095064	2.574761	-1.863175
C	4.347640	2.675684	0.306914
C	-2.027032	1.056412	0.431036
C	-2.679215	-0.299836	0.466344
C	-3.230992	-0.861668	-0.694328
C	-2.684179	-1.030129	1.649919
C	-3.746681	-2.152602	-0.630309
C	-3.270385	-0.102147	-1.989132
C	-3.208004	-2.315362	1.703111
C	-3.731227	-2.881670	0.552325
H	-0.049722	0.283999	1.590913
H	1.133292	2.508161	0.104924
H	1.663284	1.934937	1.682377
H	3.357986	0.299008	1.971939
H	4.098994	-0.562776	0.627564
H	2.391993	-2.162082	0.699358
H	1.554131	-1.293027	1.974434
H	4.415190	1.080406	-1.107708
H	0.879284	-2.412349	-1.216739
H	-0.436587	-2.149606	-0.078198
H	-0.369291	-1.216185	-1.573191
H	2.622637	1.947758	-2.619357
H	2.358036	3.308658	-1.530761
H	3.895906	3.128666	-2.356263
H	5.146352	3.243071	-0.173890
H	4.798899	2.118087	1.129343
H	3.651208	3.398895	0.737426
H	-2.636395	1.763327	-0.137196
H	-1.951867	1.455189	1.449999
H	-2.263491	-0.587118	2.545841
H	-4.173050	-2.596285	-1.522820
H	-3.915084	0.777941	-1.917669
H	-2.283731	0.253497	-2.289233
H	-3.657929	-0.723703	-2.795783
H	-3.195908	-2.870142	2.632725
H	-4.140127	-3.884228	0.572989

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C3	1.427754
O1	C4	1.425858
O2	C13	1.415438
O2	C5	1.412815
C3	C9	1.521498
C3	C6	1.540792
C3	C7	1.539859
C4	C8	1.543103
C4	C5	1.544731
C4	C10	1.505789
C5	H21	1.094581
C5	C6	1.542564
C6	H22	1.091784
C6	H23	1.090119
C7	H24	1.089640
C7	C8	1.538748
C7	H25	1.092231
C8	H26	1.091196
C8	H27	1.091091
C9	C11	1.525440
C9	C12	1.525454
C9	H28	1.097080
C10	H29	1.091292
C10	H30	1.090423
C10	H31	1.089597
C11	H34	1.091464
C11	H33	1.091931
C11	H32	1.090014
C12	H36	1.091301
C12	H37	1.092425
C12	H35	1.091348
C13	H39	1.096795
C13	C14	1.505323
C13	H38	1.092675
C14	C16	1.390756
C14	C15	1.402595
C15	C17	1.391598
C15	C18	1.501646
C16	C19	1.388901
C16	H40	1.084395
C17	H41	1.084076
C17	C20	1.389389
C18	H44	1.089591
C18	H42	1.093297
C18	H43	1.090885
C19	H45	1.082640
C19	C20	1.385199
C20	H46	1.082935

Solvation input


CPCM Dielectric	-0.01990855Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.12047319	Eh
Nuclear Repulsion	1676.68312360	Eh
Electronic Energy	-2528.80359679	Eh
One Electron Energy	-4488.06937367	Eh
Two Electron Energy	1959.26577688	Eh
Potential Energy	-1700.16808502	Eh
Kinetic Energy	848.04761183	Eh
Virial Ratio	2.00480263
Dispersion correction	-0.024977608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.07332	-12.19959	-0.12627
y	6.64020	-6.67086	-0.03066
z	-1.48117	2.77817	1.29701
μ [Debye]			3.31323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12047319	Eh
Final Single Point Energy	-852.1454508
CPCM Dielectric	-0.01990855	Eh
Nuclear Repulsion	1676.6831236	Eh
Dispersion correction	-0.024977608	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License